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ACROSORGANICS-ZINC04521187

MMsINC code: MMs00018294

Type: Neutral
Formula: C7H5NO
SMILES:   o1ncc2c1cccc2
InChI:   InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.123 g/mol  logS: -1.87791  SlogP: 1.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.96811e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09882  Sterimol/B3: 2.84319
  Sterimol/B4: 4.85953  Sterimol/L: 9.02176 
 
 Surface and Volume Properties
  Accessible surface: 280.658  Positive charged surface: 147.162  Negative charged surface: 127.653  Volume: 114.875
  Hydrophobic surface: 251.228  Hydrophilic surface: 29.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.